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Solvation structure of sodium chloride (Na+-Cl-) ion pair in dimethyl sulfoxide-acetonitrile mixtures

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Title Solvation structure of sodium chloride (Na+-Cl-) ion pair in dimethyl sulfoxide-acetonitrile mixtures
 
Creator PATIL, UN
KESHRI, S
TEMBE, BL
 
Subject MOLECULAR-DYNAMICS SIMULATIONS
CHEMICAL-DYNAMICS
MEAN FORCE
RELAXATION
LIQUIDS
METAL
POLAR
Potentials of mean force
Contact ion pairs (CIPs)
Solvent shared ion pairs (SShIPs)
Excess coordination numbers
Preferential solvation
 
Description Constrained molecular dynamics method has been used to compute the potentials of mean force (PMFs) of Na+-Cl- in dimethyl sulfoxide (DMSO)-acetonitrile (AN) binary mixtures. The PMFs are confirmed by calculating the residence times of the ion pair at various inter-ionic separations. Contact ion pairs (CIPs) are found to be more stable than the solvent shared ion pairs (SShIPs). The stabilities of CIPs generally increase with increase in the mole fraction of AN. The running coordination number analysis shows that the coordination number of Na+ in pure acetonitrile is 4.6, close to the experimental value by FTIR and refractometric study. The preferential solvation study through the excess coordination numbers shows that both Na+ and Cl are preferentially solvated by DMSO, unlike the water-DMSO mixtures. (C) 2015 Elsevier-B.V. All rights reserved.
 
Publisher ELSEVIER SCIENCE BV
 
Date 2016-01-15T04:40:20Z
2016-01-15T04:40:20Z
2015
 
Type Article
 
Identifier JOURNAL OF MOLECULAR LIQUIDS, 207,279-285
0167-7322
1873-3166
http://dx.doi.org/10.1016/j.molliq.2015.03.048
http://dspace.library.iitb.ac.in/jspui/handle/100/17781
 
Language en